Merge pull request #40 from bobleesj/wheel

Add build wheel CI and use conda.txt and pip.txt for requirements

.github/workflows/build-wheels-publish.yml

@@ -0,0 +1,41 @@
+name: release
+
+on:
+  workflow_dispatch:
+  pull_request:
+  push:
+    branches:
+      - main
+  release:
+    types:
+      - published
+
+jobs:
+  dist:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v4
+        with:
+          fetch-depth: 0
+
+      - uses: hynek/build-and-inspect-python-package@v2
+
+  pypi-publish:
+    needs: [dist]
+    environment:
+      name: testpypi
+      url: https://test/pypi.org/p/cifkit
+    permissions:
+      id-token: write
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/download-artifact@v4
+        with:
+          name: Packages
+          path: dist
+
+      - name: Publish package distributions to TestPyPI
+        uses: pypa/gh-action-pypi-publish@release/v1
+        with:
+          repository-url: https://test.pypi.org/legacy/
+          verbose: true

pyproject.toml

@@ -1,11 +1,27 @@
 [build-system]
-requires = ["setuptools>=62.0", "setuptools-git-versioning>=2.0,<3"]
+requires = ["setuptools>=62.0", "setuptools-git-versioning>=2.0"]
 build-backend = "setuptools.build_meta"
 
 [project]
 name = "cifkit"
 dynamic=['version', 'dependencies']
 requires-python = ">=3.10"
+classifiers = [
+        'Development Status :: 5 - Production/Stable',
+        'Environment :: Console',
+        'Intended Audience :: Developers',
+        'Intended Audience :: Science/Research',
+        'License :: OSI Approved :: MIT License',
+        'Operating System :: MacOS :: MacOS X',
+        'Operating System :: Microsoft :: Windows',
+        'Operating System :: POSIX',
+        'Operating System :: Unix',
+        'Programming Language :: Python :: 3.10',
+        'Programming Language :: Python :: 3.11',
+        'Programming Language :: Python :: 3.12',
+        'Topic :: Scientific/Engineering :: Physics',
+        'Topic :: Scientific/Engineering :: Chemistry',
+]
 description = "Python library for high-throughput .cif analysis"
 authors = [{name = "Sangjoon Lee", email = "[email protected]"}]
 readme = "README.md"
@@ -18,11 +34,17 @@ Repository = "https://github.com/bobleesj/cifkit"
 Issues = "https://github.com/bobleesj/cifkit/issues"
 Changelog = "https://github.com/bobleesj/cifkit/blob/main/CHANGELOG"
 
+[tool.setuptools-git-versioning]
+enabled = true
+template = "{tag}"
+dev_template = "{tag}"
+dirty_template = "{tag}"
+
 [tool.setuptools.packages.find]
 where = ["src"]
 
 [tool.setuptools.dynamic]
-dependencies = {file = ["requirements/run.txt"]}
+dependencies = {file = ["requirements/pip.txt"]}
 
 [tool.black]
 line-length = 79

requirements/conda.txt

@@ -0,0 +1,7 @@
+gemmi
+matplotlib-base
+numpy
+pyvista
+scipy
+setuptools
+click

src/cifkit/data/ErCoIn_big/1233938.cif → src/cifkit/data/ErCoIn_big/1233938-2.cif

@@ -18,7 +18,7 @@
 #                                                                            #
 ##############################################################################
 
-data_1233938
+data_1233938-2
 _audit_creation_date                     2024-03-05
 _audit_creation_method
 ;